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Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires
Hou, Chaofeng; Xu, Ji; Ge, Wei; Li, Jinghai
2016-05-01
发表期刊MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
ISSN0965-0393
卷号24期号:4页码:45005
摘要Nonequilibrium molecular dynamics simulation has been a powerful tool for studying the thermophysical properties of bulk silicon and silicon nanowires. Nevertheless, usually limited by the capacity and capability of computational resources, the traditional longitudinal and transverse simulation sizes are evidently restricted in a narrow range much less than the experimental scales, which seriously hinders the exploration of the thermal properties. In this research, based on a powerful and efficient molecular dynamics (MD) simulation method, the computation of thermal conductivity beyond the known Casimir size limits is realized. The longitudinal dimensions of the simulations significantly exceed the micrometer scale. More importantly, the lateral characteristic sizes are much larger than 10 nanometers, explicitly comparable with the silicon nanowires fabricated and measured experimentally, whereas the traditional simulation size is several nanometers. The powerful virtual experimental measurement provided in our simulations achieves the direct prediction of the thermal conductivity of bulk silicon and real-scale silicon nanowires, and delineates the complete longitudinal size dependence of their thermal conductivities, especially at the elusive mesoscopic scale. Furthermore, the presented measurement paves an exciting and promising way to explore in depth the thermophysical properties of other bulk covalent solids and their low-dimensional structures, such as nanowires and nanosheets.
关键词Molecular Dynamics Simulation Size Effect Thermal Conductivity Silicon Nanowires Bulk Silicon
文章类型Article
WOS标题词Science & Technology ; Technology ; Physical Sciences
DOI10.1088/0965-0393/24/4/045005
收录类别SCI
语种英语
关键词[WOS]GRAPHICS PROCESSING UNITS ; CONDUCTANCE ; CRYSTALS ; MODELS
WOS研究方向Materials Science ; Physics
WOS类目Materials Science, Multidisciplinary ; Physics, Applied
项目资助者Ministry of Finance(ZDYZ2008-2) ; National Natural Science Foundation of China (NSFC)(21106147 ; Chinese Academy of Sciences (CAS)(XDA07080100) ; CAS Interdisciplinary Innovation Team ; 11272312 ; 21225628 ; 91434201)
WOS记录号WOS:000375596400005
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21064
专题多相复杂系统国家重点实验室
作者单位Chinese Acad Sci, Inst Proc Engn, POB 353, Beijing 100190, Peoples R China
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GB/T 7714
Hou, Chaofeng,Xu, Ji,Ge, Wei,et al. Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2016,24(4):45005.
APA Hou, Chaofeng,Xu, Ji,Ge, Wei,&Li, Jinghai.(2016).Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,24(4),45005.
MLA Hou, Chaofeng,et al."Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 24.4(2016):45005.
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